17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione

C23H20N6O3 — CID 91321628

IUPAC17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione
SMILESO=C1Nc2ncnc3c2C1/C=N/c1cccc(c1)OC=CC=CCC(=O)N1C=CN3CC1
InChIInChI=1S/C23H20N6O3/c30-19-7-2-1-3-12-32-17-6-4-5-16(13-17)24-14-18-20-21(27-23(18)31)25-15-26-22(20)29-10-8-28(19)9-11-29/h1-6,8,10,12-15,18H,7,9,11H2,(H,25,26,27,31)/b2-1?,12-3?,24-14+
InChIKeyVPCKJURABBFXDA-FZSOEBBJSA-N
MW428.45 g/mol
LogP2.89
Rot. Bonds

About 17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione

17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione (PubChem CID 91321628) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is 17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione.

Molecular Properties

Compound Name17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione
PubChem CID91321628
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC Name17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione
SMILESO=C1Nc2ncnc3c2C1/C=N/c1cccc(c1)OC=CC=CCC(=O)N1C=CN3CC1
InChIInChI=1S/C23H20N6O3/c30-19-7-2-1-3-12-32-17-6-4-5-16(13-17)24-14-18-20-21(27-23(18)31)25-15-26-22(20)29-10-8-28(19)9-11-29/h1-6,8,10,12-15,18H,7,9,11H2,(H,25,26,27,31)/b2-1?,12-3?,24-14+
InChIKeyVPCKJURABBFXDA-FZSOEBBJSA-N
XLogP2.89
TPSA100.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione with MolForge

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Related Compounds

(16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione
CID 123438033
15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione
CID 123608313
10,15-dimethyl-3,10,15,18,20,22,24-heptazatetracyclo[17.6.1.14,8.023,26]heptacosa-2,4,6,8(27),19(26),20,22-heptaene-14,25-dione
CID 123914852
15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione
CID 123541073
7-methoxy-10,17,21-trimethyl-3,10,17,21,23,25,27-heptazatetracyclo[20.6.1.14,8.026,29]triaconta-2,4(30),5,7,22,24,26(29)-heptaene-16,28-dione
CID 123179770
10,15-dimethyl-7-(4-methylpiperazin-1-yl)-3,10,15,19,21,23,25-heptazatetracyclo[18.6.1.14,8.024,27]octacosa-2,4(28),5,7,20(27),21,23-heptaene-14,26-dione
CID 123354662
7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione
CID 123431044
10,17-dimethyl-7-(4-methylpiperazin-1-yl)-3,10,17,21,23,25,27-heptazatetracyclo[20.6.1.14,8.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-16,28-dione
CID 123298992
5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride
CID 166108978
(4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 154663225
4-amino-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 84651793
4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 71554695

Frequently Asked Questions

What is the IUPAC name of 17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione?
The IUPAC name of 17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione (CID 91321628) is 17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione.
What is the SMILES notation for 17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione?
The canonical SMILES for 17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione is O=C1Nc2ncnc3c2C1/C=N/c1cccc(c1)OC=CC=CCC(=O)N1C=CN3CC1.
What is the InChIKey of 17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione?
The InChIKey is VPCKJURABBFXDA-FZSOEBBJSA-N. The full InChI is InChI=1S/C23H20N6O3/c30-19-7-2-1-3-12-32-17-6-4-5-16(13-17)24-14-18-20-21(27-23(18)31)25-15-26-22(20)29-10-8-28(19)9-11-29/h1-6,8,10,12-15,18H,7,9,11H2,(H,25,26,27,31)/b2-1?,12-3?,24-14+.
What are the key properties of 17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione?
17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione has a molecular weight of 428.45 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione is sourced from PubChem (CID 91321628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).